1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate

C12H22O4S2 — CID 87175182

IUPAC1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
SMILESCCCC(OC(=O)CC(C)S)OC(=O)CC(C)S
InChIInChI=1S/C12H22O4S2/c1-4-5-12(15-10(13)6-8(2)17)16-11(14)7-9(3)18/h8-9,12,17-18H,4-7H2,1-3H3
InChIKeyUYWJYQBUSUMZDF-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.62
Rot. Bonds8

About 1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate

1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate (PubChem CID 87175182) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate.

Molecular Properties

Compound Name1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
PubChem CID87175182
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Name1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
SMILESCCCC(OC(=O)CC(C)S)OC(=O)CC(C)S
InChIInChI=1S/C12H22O4S2/c1-4-5-12(15-10(13)6-8(2)17)16-11(14)7-9(3)18/h8-9,12,17-18H,4-7H2,1-3H3
InChIKeyUYWJYQBUSUMZDF-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate
CID 87208268
1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
CID 152618538
2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
CID 87758917
1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate
CID 87208310
1-decanoyloxybutyl decanoate
CID 141030652
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
1-acetyloxybutyl hexanoate
CID 57134714
1-methoxybutyl 3-sulfanylpropanoate
CID 21275999
1-hydroxybutyl 3-hydroxybutanoate
CID 22612981
2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate
CID 87066127
1-[1-amino-2-[1-(3-methylbutanoyloxy)butoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 69152019
1-propanoyloxyoctadecyl propanoate
CID 154386000

Frequently Asked Questions

What is the IUPAC name of 1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate?
The IUPAC name of 1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate (CID 87175182) is 1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate.
What is the SMILES notation for 1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate?
The canonical SMILES for 1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate is CCCC(OC(=O)CC(C)S)OC(=O)CC(C)S.
What is the InChIKey of 1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate?
The InChIKey is UYWJYQBUSUMZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-4-5-12(15-10(13)6-8(2)17)16-11(14)7-9(3)18/h8-9,12,17-18H,4-7H2,1-3H3.
What are the key properties of 1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate?
1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate has a molecular weight of 294.44 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate is sourced from PubChem (CID 87175182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).